benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate

C22H24N2O2 — CID 170463292

IUPACbenzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-18-20-10-2-1-3-11-20)23-14-5-4-9-19-12-8-13-21(17-19)24-15-6-7-16-24/h1-3,8,10-13,17H,5-7,14-16,18H2,(H,23,25)
InChIKeyKDWMNCHMYWHUGO-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.95
Rot. Bonds5

About benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate (PubChem CID 170463292) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
PubChem CID170463292
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Namebenzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccc(N2CCCC2)c1)OCc1ccccc1
InChIInChI=1S/C22H24N2O2/c25-22(26-18-20-10-2-1-3-11-20)23-14-5-4-9-19-12-8-13-21(17-19)24-15-6-7-16-24/h1-3,8,10-13,17H,5-7,14-16,18H2,(H,23,25)
InChIKeyKDWMNCHMYWHUGO-UHFFFAOYSA-N
XLogP3.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]but-3-ynyl]carbamate
CID 170463492
benzyl N-[4-(3-sulfamoylphenyl)but-3-ynyl]carbamate
CID 170462947
benzyl N-[4-(3-isocyanatophenyl)but-3-ynyl]carbamate
CID 170462643
benzyl N-[4-(3-ethoxyphenyl)but-3-ynyl]carbamate
CID 170462454
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685
benzyl N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-ynyl]carbamate
CID 170462709
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
9H-fluoren-9-ylmethyl N-[4-(3-piperazin-1-ylphenyl)but-3-ynyl]carbamate
CID 170461542
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate (CID 170463292) is benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccc(N2CCCC2)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate?
The InChIKey is KDWMNCHMYWHUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-22(26-18-20-10-2-1-3-11-20)23-14-5-4-9-19-12-8-13-21(17-19)24-15-6-7-16-24/h1-3,8,10-13,17H,5-7,14-16,18H2,(H,23,25).
What are the key properties of benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-pyrrolidin-1-ylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170463292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).